cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate

C21H32N6O2 — CID 70915068

IUPACcyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate
SMILESCn1cnc2c(N)nc(CCCC3CCN(C(=O)OCC4CCCC4)CC3)nc21
InChIInChI=1S/C21H32N6O2/c1-26-14-23-18-19(22)24-17(25-20(18)26)8-4-7-15-9-11-27(12-10-15)21(28)29-13-16-5-2-3-6-16/h14-16H,2-13H2,1H3,(H2,22,24,25)
InChIKeySCCNMRBZYFSLNT-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.31
Rot. Bonds6

About cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate

cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate (PubChem CID 70915068) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate
PubChem CID70915068
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Namecyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate
SMILESCn1cnc2c(N)nc(CCCC3CCN(C(=O)OCC4CCCC4)CC3)nc21
InChIInChI=1S/C21H32N6O2/c1-26-14-23-18-19(22)24-17(25-20(18)26)8-4-7-15-9-11-27(12-10-15)21(28)29-13-16-5-2-3-6-16/h14-16H,2-13H2,1H3,(H2,22,24,25)
InChIKeySCCNMRBZYFSLNT-UHFFFAOYSA-N
XLogP3.31
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 123747309
(1-methyl-4-oxoazetidin-2-yl)methyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 70915100
ethane;(3-oxocyclopentyl)methyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 123740104
oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092439
pyrrolidin-3-ylmethyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 70915089
pyrrolidin-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092453
(5-oxopyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 70915087
(1-methylpyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092435
cyclobutyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate;ethane
CID 91352228
(2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
CID 70990778
(1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 70915077
(2-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 58092479

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate (CID 70915068) is cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate is Cn1cnc2c(N)nc(CCCC3CCN(C(=O)OCC4CCCC4)CC3)nc21.
What is the InChIKey of cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate?
The InChIKey is SCCNMRBZYFSLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-26-14-23-18-19(22)24-17(25-20(18)26)8-4-7-15-9-11-27(12-10-15)21(28)29-13-16-5-2-3-6-16/h14-16H,2-13H2,1H3,(H2,22,24,25).
What are the key properties of cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate?
cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 70915068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).